Compound Detail

CHEMBL4792336

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Cc1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)C2CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4792336
Phase	Preclinical
Structure Type	MOL
InChI Key	SILHPMVRNWIMGF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.4

MW (Da)

2.64

ALogP

HBA

HBD

98.1

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	4.91	4.91	12200.0	1
HeLa CHEMBL399	IC50	4.18	4.18	65800.0	1
HT-29 CHEMBL384	IC50	4.14	4.14	72500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	12200.0	nM	4.91	Antiproliferative activity against human HL-60 cells assessed as reduction in ce...	32058237
HeLa	IC50	=	65800.0	nM	4.18	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	32058237
HT-29	IC50	=	72500.0	nM	4.14	Antiproliferative activity against human HT29 cells assessed as reduction in cel...	32058237

PubMed	DOI	Target Context	# Activities
32058237	10.1016/j.ejmech.2020.112113	NCI-H1299	1
32058237	10.1016/j.ejmech.2020.112113	A549	1
32058237	10.1016/j.ejmech.2020.112113	HL-60	1
32058237	10.1016/j.ejmech.2020.112113	HeLa	1
32058237	10.1016/j.ejmech.2020.112113	HT-29	1
32058237	10.1016/j.ejmech.2020.112113	Methionine synthase	1

Data from ChEMBL 36 via Core Engine